(3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H23N3O5 — CID 133124091

IUPAC(3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(Cc3c(CO)cnc(C)c3O)C[C@@H]2C1=O
InChIInChI=1S/C17H23N3O5/c1-3-20-9-17(16(24)25)8-19(6-13(17)15(20)23)5-12-11(7-21)4-18-10(2)14(12)22/h4,13,21-22H,3,5-9H2,1-2H3,(H,24,25)/t13-,17-/m1/s1
InChIKeyWSRXYISKQBCNTK-CXAGYDPISA-N
MW349.39 g/mol
LogP-0.05
Rot. Bonds5

About (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133124091) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133124091
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(Cc3c(CO)cnc(C)c3O)C[C@@H]2C1=O
InChIInChI=1S/C17H23N3O5/c1-3-20-9-17(16(24)25)8-19(6-13(17)15(20)23)5-12-11(7-21)4-18-10(2)14(12)22/h4,13,21-22H,3,5-9H2,1-2H3,(H,24,25)/t13-,17-/m1/s1
InChIKeyWSRXYISKQBCNTK-CXAGYDPISA-N
XLogP-0.05
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133124091) is (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@]2(C(=O)O)CN(Cc3c(CO)cnc(C)c3O)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is WSRXYISKQBCNTK-CXAGYDPISA-N. The full InChI is InChI=1S/C17H23N3O5/c1-3-20-9-17(16(24)25)8-19(6-13(17)15(20)23)5-12-11(7-21)4-18-10(2)14(12)22/h4,13,21-22H,3,5-9H2,1-2H3,(H,24,25)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-ethyl-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133124091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).